(2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde

C73H98N4O8 — CID 162824916

IUPAC(2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde
SMILESCNCC[C@]1(C)C(=O)[C@@H]2c3cc[nH]c3[C@@H]3CC[C@]2(C3)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc([C@H](C=O)c6cc(C7CCCCC7)cc([C@@]7(O)CCOC8(CCCCC8)C7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C73H98N4O8/c1-65(2)64(85-65)53(80)35-66(3)23-17-44-37-76-59-49(51(40-78)46-31-45(42-15-11-9-12-16-42)32-47(33-46)73(83)27-30-84-71(41-73)21-13-10-14-22-71)38-77(60(44)59)39-50-55-57(66)52(79)36-69(55,6)68(5)24-19-54-67(4,26-29-74-8)63(82)56-48-20-28-75-58(48)43-18-25-72(56,34-43)70(54,7)62(68)61(50)81/h20,28,31-33,37-38,40,42-43,50-51,53-54,56,61-62,64,74-76,80-81,83H,9-19,21-27,29-30,34-36,39,41H2,1-8H3/t43-,50-,51-,53-,54+,56+,61-,62+,64-,66+,67+,68+,69+,70-,72-,73-/m1/s1
InChIKeyASKBCKGCWPYDGR-NXUGYATPSA-N
MW1159.61 g/mol
LogP12.81
Rot. Bonds11

About (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde

(2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde (PubChem CID 162824916) has the molecular formula C73H98N4O8 and a molecular weight of 1159.61 g/mol. Its IUPAC name is (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde.

Molecular Properties

Compound Name(2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde
PubChem CID162824916
Molecular FormulaC73H98N4O8
Molecular Weight1159.61 g/mol
Exact Mass1158.74
IUPAC Name(2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde
SMILESCNCC[C@]1(C)C(=O)[C@@H]2c3cc[nH]c3[C@@H]3CC[C@]2(C3)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc([C@H](C=O)c6cc(C7CCCCC7)cc([C@@]7(O)CCOC8(CCCCC8)C7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C73H98N4O8/c1-65(2)64(85-65)53(80)35-66(3)23-17-44-37-76-59-49(51(40-78)46-31-45(42-15-11-9-12-16-42)32-47(33-46)73(83)27-30-84-71(41-73)21-13-10-14-22-71)38-77(60(44)59)39-50-55-57(66)52(79)36-69(55,6)68(5)24-19-54-67(4,26-29-74-8)63(82)56-48-20-28-75-58(48)43-18-25-72(56,34-43)70(54,7)62(68)61(50)81/h20,28,31-33,37-38,40,42-43,50-51,53-54,56,61-62,64,74-76,80-81,83H,9-19,21-27,29-30,34-36,39,41H2,1-8H3/t43-,50-,51-,53-,54+,56+,61-,62+,64-,66+,67+,68+,69+,70-,72-,73-/m1/s1
InChIKeyASKBCKGCWPYDGR-NXUGYATPSA-N
XLogP12.81
TPSA182.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.61
LogP ≤ 512.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde?
The IUPAC name of (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde (CID 162824916) is (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde.
What is the SMILES notation for (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde?
The canonical SMILES for (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde is CNCC[C@]1(C)C(=O)[C@@H]2c3cc[nH]c3[C@@H]3CC[C@]2(C3)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc([C@H](C=O)c6cc(C7CCCCC7)cc([C@@]7(O)CCOC8(CCCCC8)C7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde?
The InChIKey is ASKBCKGCWPYDGR-NXUGYATPSA-N. The full InChI is InChI=1S/C73H98N4O8/c1-65(2)64(85-65)53(80)35-66(3)23-17-44-37-76-59-49(51(40-78)46-31-45(42-15-11-9-12-16-42)32-47(33-46)73(83)27-30-84-71(41-73)21-13-10-14-22-71)38-77(60(44)59)39-50-55-57(66)52(79)36-69(55,6)68(5)24-19-54-67(4,26-29-74-8)63(82)56-48-20-28-75-58(48)43-18-25-72(56,34-43)70(54,7)62(68)61(50)81/h20,28,31-33,37-38,40,42-43,50-51,53-54,56,61-62,64,74-76,80-81,83H,9-19,21-27,29-30,34-36,39,41H2,1-8H3/t43-,50-,51-,53-,54+,56+,61-,62+,64-,66+,67+,68+,69+,70-,72-,73-/m1/s1.
What are the key properties of (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde?
(2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde has a molecular weight of 1159.61 g/mol, XLogP of 12.81, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-cyclohexyl-5-[(4R)-4-hydroxy-1-oxaspiro[5.5]undecan-4-yl]phenyl]-2-[(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaen-25-yl]acetaldehyde is sourced from PubChem (CID 162824916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).