3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C30H47NO3S — CID 70050711

IUPAC3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SCC(O)CN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C30H47NO3S/c1-29-11-9-23(35-19-22(32)17-31-13-3-4-14-31)16-21(29)5-6-24-26-8-7-25(20-15-28(33)34-18-20)30(26,2)12-10-27(24)29/h15,21-27,32H,3-14,16-19H2,1-2H3/t21-,22?,23+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyLOSSHKSHTZQFSI-VRYIYANNSA-N
MW501.78 g/mol
LogP5.69
Rot. Bonds6

About 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 70050711) has the molecular formula C30H47NO3S and a molecular weight of 501.78 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID70050711
Molecular FormulaC30H47NO3S
Molecular Weight501.78 g/mol
Exact Mass501.33
IUPAC Name3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](SCC(O)CN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12
InChIInChI=1S/C30H47NO3S/c1-29-11-9-23(35-19-22(32)17-31-13-3-4-14-31)16-21(29)5-6-24-26-8-7-25(20-15-28(33)34-18-20)30(26,2)12-10-27(24)29/h15,21-27,32H,3-14,16-19H2,1-2H3/t21-,22?,23+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyLOSSHKSHTZQFSI-VRYIYANNSA-N
XLogP5.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.78
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 70050711) is 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H](SCC(O)CN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12.
What is the InChIKey of 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is LOSSHKSHTZQFSI-VRYIYANNSA-N. The full InChI is InChI=1S/C30H47NO3S/c1-29-11-9-23(35-19-22(32)17-31-13-3-4-14-31)16-21(29)5-6-24-26-8-7-25(20-15-28(33)34-18-20)30(26,2)12-10-27(24)29/h15,21-27,32H,3-14,16-19H2,1-2H3/t21-,22?,23+,24+,25-,26+,27+,29+,30-/m1/s1.
What are the key properties of 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 501.78 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 70050711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).