3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H48N2O4S — CID 70043493

IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SCCCNCC(O)CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C29H48N2O4S/c1-27-9-6-22(36-13-3-12-31-17-21(32)16-30)15-20(27)4-5-25-24(27)7-10-28(2)23(8-11-29(25,28)34)19-14-26(33)35-18-19/h14,20-25,31-32,34H,3-13,15-18,30H2,1-2H3/t20-,21?,22+,23-,24+,25-,27+,28-,29+/m1/s1
InChIKeyBNOCMKNVPIFWQT-RPISOPSDSA-N
MW520.78 g/mol
LogP3.64
Rot. Bonds9

About 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 70043493) has the molecular formula C29H48N2O4S and a molecular weight of 520.78 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID70043493
Molecular FormulaC29H48N2O4S
Molecular Weight520.78 g/mol
Exact Mass520.33
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SCCCNCC(O)CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C29H48N2O4S/c1-27-9-6-22(36-13-3-12-31-17-21(32)16-30)15-20(27)4-5-25-24(27)7-10-28(2)23(8-11-29(25,28)34)19-14-26(33)35-18-19/h14,20-25,31-32,34H,3-13,15-18,30H2,1-2H3/t20-,21?,22+,23-,24+,25-,27+,28-,29+/m1/s1
InChIKeyBNOCMKNVPIFWQT-RPISOPSDSA-N
XLogP3.64
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.78
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

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Related Compounds

3-[(3S,5R,10S,13R,14S,17R)-3-(3-aminopropylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 10433763
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(4-aminobut-2-ynylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70046199
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(E)-4-aminobut-2-enyl]sulfanyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 22858071
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70092552
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamic acid
CID 90009700
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
2-amino-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-methylacetamide
CID 118872967
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(2-hydroxyethyl)urea
CID 90010205
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872480

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 70043493) is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H](SCCCNCC(O)CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is BNOCMKNVPIFWQT-RPISOPSDSA-N. The full InChI is InChI=1S/C29H48N2O4S/c1-27-9-6-22(36-13-3-12-31-17-21(32)16-30)15-20(27)4-5-25-24(27)7-10-28(2)23(8-11-29(25,28)34)19-14-26(33)35-18-19/h14,20-25,31-32,34H,3-13,15-18,30H2,1-2H3/t20-,21?,22+,23-,24+,25-,27+,28-,29+/m1/s1.
What are the key properties of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 520.78 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-[(3-amino-2-hydroxypropyl)amino]propylsulfanyl]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 70043493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).