1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate

C32H45NO6S — CID 58587610

IUPAC1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate
SMILESCC1(C)CCC(CCOC(=O)CCC(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)(SN=O)CC1
InChIInChI=1S/C32H45NO6S/c1-30(2)14-16-32(17-15-30,40-33-37)18-19-38-28(35)10-11-29(36)39-22-5-7-23-21(20-22)4-6-25-24(23)12-13-31(3)26(25)8-9-27(31)34/h5,7,20,24-27,34H,4,6,8-19H2,1-3H3/t24-,25-,26+,27+,31+/m1/s1
InChIKeySJJQHKKDDPXCSL-MKOCCIKRSA-N
MW571.78 g/mol
LogP7.28
Rot. Bonds9

About 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate

1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate (PubChem CID 58587610) has the molecular formula C32H45NO6S and a molecular weight of 571.78 g/mol. Its IUPAC name is 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate.

Molecular Properties

Compound Name1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate
PubChem CID58587610
Molecular FormulaC32H45NO6S
Molecular Weight571.78 g/mol
Exact Mass571.30
IUPAC Name1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate
SMILESCC1(C)CCC(CCOC(=O)CCC(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)(SN=O)CC1
InChIInChI=1S/C32H45NO6S/c1-30(2)14-16-32(17-15-30,40-33-37)18-19-38-28(35)10-11-29(36)39-22-5-7-23-21(20-22)4-6-25-24(23)12-13-31(3)26(25)8-9-27(31)34/h5,7,20,24-27,34H,4,6,8-19H2,1-3H3/t24-,25-,26+,27+,31+/m1/s1
InChIKeySJJQHKKDDPXCSL-MKOCCIKRSA-N
XLogP7.28
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate with MolForge

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Related Compounds

1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 58587675
bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
CID 11158006
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
ethane;(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 153367199
(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 58795699
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123994334
3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145260998
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate?
The IUPAC name of 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate (CID 58587610) is 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate.
What is the SMILES notation for 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate?
The canonical SMILES for 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate is CC1(C)CCC(CCOC(=O)CCC(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)(SN=O)CC1.
What is the InChIKey of 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate?
The InChIKey is SJJQHKKDDPXCSL-MKOCCIKRSA-N. The full InChI is InChI=1S/C32H45NO6S/c1-30(2)14-16-32(17-15-30,40-33-37)18-19-38-28(35)10-11-29(36)39-22-5-7-23-21(20-22)4-6-25-24(23)12-13-31(3)26(25)8-9-27(31)34/h5,7,20,24-27,34H,4,6,8-19H2,1-3H3/t24-,25-,26+,27+,31+/m1/s1.
What are the key properties of 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate?
1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate has a molecular weight of 571.78 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate is sourced from PubChem (CID 58587610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).