(2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone

C64H84N10O11 — CID 138507296

IUPAC(2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3cc(CC[C@@H]4NC(=O)[C@H](C(C)C)NC(=O)C5(CCc6ccc7ccc(nc7c6)[C@@H](C)OC(=O)[C@@H]6CCCN(N6)C4=O)CCC(O)CC5)c(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C64H84N10O11/c1-35(2)52-55(76)65-37(5)57(78)73-30-10-12-49(71-73)60(81)85-39(7)54-44(34-43-17-15-40(33-51(43)67-54)22-26-63(8,9)61(82)69-52)19-21-47-58(79)74-31-11-13-48(72-74)59(80)84-38(6)46-20-18-42-16-14-41(32-50(42)66-46)23-27-64(28-24-45(75)25-29-64)62(83)70-53(36(3)4)56(77)68-47/h14-18,20,22,26,32-39,45,47-49,52-53,71-72,75H,10-13,19,21,23-25,27-31H2,1-9H3,(H,65,76)(H,68,77)(H,69,82)(H,70,83)/b26-22+/t37-,38+,39+,45?,47-,48-,49-,52-,53-,64?/m0/s1
InChIKeyWJGMNCLCNRVPGK-WBYUCPQWSA-N
MW1169.43 g/mol
LogP5.81
Rot. Bonds5

About (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone

(2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone (PubChem CID 138507296) has the molecular formula C64H84N10O11 and a molecular weight of 1169.43 g/mol. Its IUPAC name is (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone
PubChem CID138507296
Molecular FormulaC64H84N10O11
Molecular Weight1169.43 g/mol
Exact Mass1168.63
IUPAC Name(2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3cc(CC[C@@H]4NC(=O)[C@H](C(C)C)NC(=O)C5(CCc6ccc7ccc(nc7c6)[C@@H](C)OC(=O)[C@@H]6CCCN(N6)C4=O)CCC(O)CC5)c(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C64H84N10O11/c1-35(2)52-55(76)65-37(5)57(78)73-30-10-12-49(71-73)60(81)85-39(7)54-44(34-43-17-15-40(33-51(43)67-54)22-26-63(8,9)61(82)69-52)19-21-47-58(79)74-31-11-13-48(72-74)59(80)84-38(6)46-20-18-42-16-14-41(32-50(42)66-46)23-27-64(28-24-45(75)25-29-64)62(83)70-53(36(3)4)56(77)68-47/h14-18,20,22,26,32-39,45,47-49,52-53,71-72,75H,10-13,19,21,23-25,27-31H2,1-9H3,(H,65,76)(H,68,77)(H,69,82)(H,70,83)/b26-22+/t37-,38+,39+,45?,47-,48-,49-,52-,53-,64?/m0/s1
InChIKeyWJGMNCLCNRVPGK-WBYUCPQWSA-N
XLogP5.81
TPSA279.69 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.43
LogP ≤ 55.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone (CID 138507296) is (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3cc(CC[C@@H]4NC(=O)[C@H](C(C)C)NC(=O)C5(CCc6ccc7ccc(nc7c6)[C@@H](C)OC(=O)[C@@H]6CCCN(N6)C4=O)CCC(O)CC5)c(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
The InChIKey is WJGMNCLCNRVPGK-WBYUCPQWSA-N. The full InChI is InChI=1S/C64H84N10O11/c1-35(2)52-55(76)65-37(5)57(78)73-30-10-12-49(71-73)60(81)85-39(7)54-44(34-43-17-15-40(33-51(43)67-54)22-26-63(8,9)61(82)69-52)19-21-47-58(79)74-31-11-13-48(72-74)59(80)84-38(6)46-20-18-42-16-14-41(32-50(42)66-46)23-27-64(28-24-45(75)25-29-64)62(83)70-53(36(3)4)56(77)68-47/h14-18,20,22,26,32-39,45,47-49,52-53,71-72,75H,10-13,19,21,23-25,27-31H2,1-9H3,(H,65,76)(H,68,77)(H,69,82)(H,70,83)/b26-22+/t37-,38+,39+,45?,47-,48-,49-,52-,53-,64?/m0/s1.
What are the key properties of (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone?
(2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone has a molecular weight of 1169.43 g/mol, XLogP of 5.81, 5 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S)-4'-hydroxy-2-methyl-14-propan-2-yl-11-[2-[(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaen-25-yl]ethyl]spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20(28),21,23(27),24-pentaene-17,1'-cyclohexane]-4,10,13,16-tetrone is sourced from PubChem (CID 138507296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).