(3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

C29H53NO3S2 — CID 22212756

IUPAC(3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NCCOS(=O)(O)=S)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H53NO3S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-33-35(31,32)34)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,34)/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyCSKVWKZFVHAAJB-OHWAHKCESA-N
MW527.88 g/mol
LogP7.22
Rot. Bonds10

About (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

(3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 22212756) has the molecular formula C29H53NO3S2 and a molecular weight of 527.88 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID22212756
Molecular FormulaC29H53NO3S2
Molecular Weight527.88 g/mol
Exact Mass527.35
IUPAC Name(3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NCCOS(=O)(O)=S)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H53NO3S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-33-35(31,32)34)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,34)/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyCSKVWKZFVHAAJB-OHWAHKCESA-N
XLogP7.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Related Compounds

(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-sulfosulfanylethylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 22212755
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 99594443
azane;[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175821433
methyl (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 141268287
2-amino-N-[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 121392006
[(2S,3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 10415490
[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 99571551
[(4R)-4-[(3S,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 166497951
[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 51034056
N-tert-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;molecular hydrogen
CID 177189162

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 22212756) is (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NCCOS(=O)(O)=S)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is CSKVWKZFVHAAJB-OHWAHKCESA-N. The full InChI is InChI=1S/C29H53NO3S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-33-35(31,32)34)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,34)/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 527.88 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13R,14S,17R)-N-(2-hydroxysulfonothioyloxyethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 22212756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).