(3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

C23H37NO4S — CID 69134730

IUPAC(3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12CC[C@H](S(=O)CCCN)CC1[C@@H](CO)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H37NO4S/c1-22-8-6-14(29(28)11-3-10-24)12-18(22)15(13-25)21(27)20-16-4-5-19(26)23(16,2)9-7-17(20)22/h14-18,20,25H,3-13,24H2,1-2H3/t14-,15+,16-,17-,18?,20-,22+,23-,29?/m0/s1
InChIKeyBOBSGXJSWIHKRL-QJERXMGYSA-N
MW423.62 g/mol
LogP2.46
Rot. Bonds5

About (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

(3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (PubChem CID 69134730) has the molecular formula C23H37NO4S and a molecular weight of 423.62 g/mol. Its IUPAC name is (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

Compound Name(3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
PubChem CID69134730
Molecular FormulaC23H37NO4S
Molecular Weight423.62 g/mol
Exact Mass423.24
IUPAC Name(3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12CC[C@H](S(=O)CCCN)CC1[C@@H](CO)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H37NO4S/c1-22-8-6-14(29(28)11-3-10-24)12-18(22)15(13-25)21(27)20-16-4-5-19(26)23(16,2)9-7-17(20)22/h14-18,20,25H,3-13,24H2,1-2H3/t14-,15+,16-,17-,18?,20-,22+,23-,29?/m0/s1
InChIKeyBOBSGXJSWIHKRL-QJERXMGYSA-N
XLogP2.46
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione with MolForge

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Related Compounds

(3R,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]sulfanyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 69009321
3-(3-aminopropylsulfinylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 123601525
(6S,10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-3-(2-pyrrolidin-3-ylethylidene)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 156688681
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
(8R,9S,10R,13S,14S)-6-(hydroxyamino)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 90942988
(3R,8R,9S,10S,13S,14S)-3-[(Z)-4-aminobut-1-enyl]-10,13-dimethyl-7-methylidene-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 24785115
3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90920872
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709852
(3Z,6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709851
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The IUPAC name of (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (CID 69134730) is (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.
What is the SMILES notation for (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The canonical SMILES for (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is C[C@]12CC[C@H](S(=O)CCCN)CC1[C@@H](CO)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is BOBSGXJSWIHKRL-QJERXMGYSA-N. The full InChI is InChI=1S/C23H37NO4S/c1-22-8-6-14(29(28)11-3-10-24)12-18(22)15(13-25)21(27)20-16-4-5-19(26)23(16,2)9-7-17(20)22/h14-18,20,25H,3-13,24H2,1-2H3/t14-,15+,16-,17-,18?,20-,22+,23-,29?/m0/s1.
What are the key properties of (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
(3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 423.62 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 69134730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).