(4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one

C60H70N4O7S2 — CID 162888127

IUPAC(4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one
SMILESCCCCC[C@H](C(=O)CCc1c(O)cc2c3c1CSSC[C@@]14C=C[C@H]5c6c(ccc(c61)[C@H](N)NC4)[C@@H](O)C#C[C@H]([C@H](O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)[C@H](O)[C@@H]1C=C[C@H](C2CCCCC2)C[C@@H]1O
InChIInChI=1S/C60H70N4O7S2/c1-2-3-5-12-40(55(69)41-14-13-36(27-50(41)67)35-10-6-4-7-11-35)49(66)19-17-37-45-32-72-73-34-60-24-21-38-43-29-62-47-31-64(30-44(43)47)58-46(18-20-48(65)39-15-16-42(54(60)53(38)39)57(61)63-33-60)59(22-8-9-23-59)25-26-70-52(28-51(37)68)56(45)71-58/h13-16,21,24,28-31,35-36,38,40-41,46,48,50,55,57-58,62-63,65,67-69H,2-12,17,19,22-23,27,32-34,61H2,1H3/t36-,38+,40+,41+,46+,48-,50-,55-,57+,58-,60-/m0/s1
InChIKeyRSJIQMRDYNYQIZ-JYIQWZLISA-N
MW1023.37 g/mol
LogP10.42
Rot. Bonds11

About (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one

(4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one (PubChem CID 162888127) has the molecular formula C60H70N4O7S2 and a molecular weight of 1023.37 g/mol. Its IUPAC name is (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one.

Molecular Properties

Compound Name(4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one
PubChem CID162888127
Molecular FormulaC60H70N4O7S2
Molecular Weight1023.37 g/mol
Exact Mass1022.47
IUPAC Name(4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one
SMILESCCCCC[C@H](C(=O)CCc1c(O)cc2c3c1CSSC[C@@]14C=C[C@H]5c6c(ccc(c61)[C@H](N)NC4)[C@@H](O)C#C[C@H]([C@H](O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)[C@H](O)[C@@H]1C=C[C@H](C2CCCCC2)C[C@@H]1O
InChIInChI=1S/C60H70N4O7S2/c1-2-3-5-12-40(55(69)41-14-13-36(27-50(41)67)35-10-6-4-7-11-35)49(66)19-17-37-45-32-72-73-34-60-24-21-38-43-29-62-47-31-64(30-44(43)47)58-46(18-20-48(65)39-15-16-42(54(60)53(38)39)57(61)63-33-60)59(22-8-9-23-59)25-26-70-52(28-51(37)68)56(45)71-58/h13-16,21,24,28-31,35-36,38,40-41,46,48,50,55,57-58,62-63,65,67-69H,2-12,17,19,22-23,27,32-34,61H2,1H3/t36-,38+,40+,41+,46+,48-,50-,55-,57+,58-,60-/m0/s1
InChIKeyRSJIQMRDYNYQIZ-JYIQWZLISA-N
XLogP10.42
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001023.37
LogP ≤ 510.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one?
The IUPAC name of (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one (CID 162888127) is (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one.
What is the SMILES notation for (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one?
The canonical SMILES for (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one is CCCCC[C@H](C(=O)CCc1c(O)cc2c3c1CSSC[C@@]14C=C[C@H]5c6c(ccc(c61)[C@H](N)NC4)[C@@H](O)C#C[C@H]([C@H](O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)[C@H](O)[C@@H]1C=C[C@H](C2CCCCC2)C[C@@H]1O.
What is the InChIKey of (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one?
The InChIKey is RSJIQMRDYNYQIZ-JYIQWZLISA-N. The full InChI is InChI=1S/C60H70N4O7S2/c1-2-3-5-12-40(55(69)41-14-13-36(27-50(41)67)35-10-6-4-7-11-35)49(66)19-17-37-45-32-72-73-34-60-24-21-38-43-29-62-47-31-64(30-44(43)47)58-46(18-20-48(65)39-15-16-42(54(60)53(38)39)57(61)63-33-60)59(22-8-9-23-59)25-26-70-52(28-51(37)68)56(45)71-58/h13-16,21,24,28-31,35-36,38,40-41,46,48,50,55,57-58,62-63,65,67-69H,2-12,17,19,22-23,27,32-34,61H2,1H3/t36-,38+,40+,41+,46+,48-,50-,55-,57+,58-,60-/m0/s1.
What are the key properties of (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one?
(4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one has a molecular weight of 1023.37 g/mol, XLogP of 10.42, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one is sourced from PubChem (CID 162888127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).