(2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one

C21H30INO3 — CID 174217381

IUPAC(2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
SMILESCN(C)[C@H]1C=C2CC[C@H]3[C@@H]4CC=C(I)[C@@]4(C)CC(=O)[C@@H]3[C@@]2(C)C(O)[C@@H]1O
InChIInChI=1S/C21H30INO3/c1-20-10-15(24)17-12(13(20)7-8-16(20)22)6-5-11-9-14(23(3)4)18(25)19(26)21(11,17)2/h8-9,12-14,17-19,25-26H,5-7,10H2,1-4H3/t12-,13-,14-,17+,18+,19?,20-,21-/m0/s1
InChIKeyXRASPTLCKOOLCQ-XPSVVMDBSA-N
MW471.38 g/mol
LogP2.93
Rot. Bonds1

About (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one

(2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 174217381) has the molecular formula C21H30INO3 and a molecular weight of 471.38 g/mol. Its IUPAC name is (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID174217381
Molecular FormulaC21H30INO3
Molecular Weight471.38 g/mol
Exact Mass471.13
IUPAC Name(2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
SMILESCN(C)[C@H]1C=C2CC[C@H]3[C@@H]4CC=C(I)[C@@]4(C)CC(=O)[C@@H]3[C@@]2(C)C(O)[C@@H]1O
InChIInChI=1S/C21H30INO3/c1-20-10-15(24)17-12(13(20)7-8-16(20)22)6-5-11-9-14(23(3)4)18(25)19(26)21(11,17)2/h8-9,12-14,17-19,25-26H,5-7,10H2,1-4H3/t12-,13-,14-,17+,18+,19?,20-,21-/m0/s1
InChIKeyXRASPTLCKOOLCQ-XPSVVMDBSA-N
XLogP2.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one (CID 174217381) is (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one is CN(C)[C@H]1C=C2CC[C@H]3[C@@H]4CC=C(I)[C@@]4(C)CC(=O)[C@@H]3[C@@]2(C)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is XRASPTLCKOOLCQ-XPSVVMDBSA-N. The full InChI is InChI=1S/C21H30INO3/c1-20-10-15(24)17-12(13(20)7-8-16(20)22)6-5-11-9-14(23(3)4)18(25)19(26)21(11,17)2/h8-9,12-14,17-19,25-26H,5-7,10H2,1-4H3/t12-,13-,14-,17+,18+,19?,20-,21-/m0/s1.
What are the key properties of (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
(2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 471.38 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 174217381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).