(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol

C23H36O4 — CID 158181907

IUPAC(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILES[2H][C@]1(O)CC[C@@]2(C)C(=CCC3C2C(O)C[C@@]2(C)C3CC[C@@H]2C2(C)OCCO2)C1
InChIInChI=1S/C23H36O4/c1-21-9-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3)26-10-11-27-23)22(17,2)13-18(25)20(16)21/h4,15-20,24-25H,5-13H2,1-3H3/t15-,16?,17?,18?,19-,20?,21-,22-/m0/s1/i15D
InChIKeyNYMJUOIQKBXNPW-RISAIWHJSA-N
MW377.54 g/mol
LogP3.66
Rot. Bonds1

About (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol

(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol (PubChem CID 158181907) has the molecular formula C23H36O4 and a molecular weight of 377.54 g/mol. Its IUPAC name is (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
PubChem CID158181907
Molecular FormulaC23H36O4
Molecular Weight377.54 g/mol
Exact Mass377.27
IUPAC Name(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
SMILES[2H][C@]1(O)CC[C@@]2(C)C(=CCC3C2C(O)C[C@@]2(C)C3CC[C@@H]2C2(C)OCCO2)C1
InChIInChI=1S/C23H36O4/c1-21-9-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3)26-10-11-27-23)22(17,2)13-18(25)20(16)21/h4,15-20,24-25H,5-13H2,1-3H3/t15-,16?,17?,18?,19-,20?,21-,22-/m0/s1/i15D
InChIKeyNYMJUOIQKBXNPW-RISAIWHJSA-N
XLogP3.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol with MolForge

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Related Compounds

(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
(3S,8S,10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155445641
2-methyl-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,3-dioxolane
CID 118186244
1-[(3R,8S,9R,10R,11R,13R,14R,17R)-3-chloro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125034654
2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde
CID 22817707
1-(3-fluoro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123973987
(17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 134424998
(3R,8S,9S,10R,11S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16,17-tetrol
CID 24967252
(5R,8S,9S,10S,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 99574349
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
(5R,8S,9S,10S,11S,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-ol
CID 124898302
(3R,5R,8S,9R,10S,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125034501

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol (CID 158181907) is (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol is [2H][C@]1(O)CC[C@@]2(C)C(=CCC3C2C(O)C[C@@]2(C)C3CC[C@@H]2C2(C)OCCO2)C1.
What is the InChIKey of (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is NYMJUOIQKBXNPW-RISAIWHJSA-N. The full InChI is InChI=1S/C23H36O4/c1-21-9-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3)26-10-11-27-23)22(17,2)13-18(25)20(16)21/h4,15-20,24-25H,5-13H2,1-3H3/t15-,16?,17?,18?,19-,20?,21-,22-/m0/s1/i15D.
What are the key properties of (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?
(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 377.54 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 158181907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).