(5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol

C29H38O6 — CID 68833129

IUPAC(5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol
SMILESCOC1(OC)CCC2=C3C(CC[C@@]2(O)C1)C1C=C[C@H](O)[C@@]1(C)C[C@@H]3c1ccc(C2OCCO2)cc1
InChIInChI=1S/C29H38O6/c1-27-16-21(18-4-6-19(7-5-18)26-34-14-15-35-26)25-20(22(27)8-9-24(27)30)10-12-28(31)17-29(32-2,33-3)13-11-23(25)28/h4-9,20-22,24,26,30-31H,10-17H2,1-3H3/t20?,21-,22?,24+,27+,28-/m1/s1
InChIKeyNLZQKVZJWJMMNB-CPVRHNIFSA-N
MW482.62 g/mol
LogP4.38
Rot. Bonds4

About (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol

(5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol (PubChem CID 68833129) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol.

Molecular Properties

Compound Name(5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol
PubChem CID68833129
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name(5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol
SMILESCOC1(OC)CCC2=C3C(CC[C@@]2(O)C1)C1C=C[C@H](O)[C@@]1(C)C[C@@H]3c1ccc(C2OCCO2)cc1
InChIInChI=1S/C29H38O6/c1-27-16-21(18-4-6-19(7-5-18)26-34-14-15-35-26)25-20(22(27)8-9-24(27)30)10-12-28(31)17-29(32-2,33-3)13-11-23(25)28/h4-9,20-22,24,26,30-31H,10-17H2,1-3H3/t20?,21-,22?,24+,27+,28-/m1/s1
InChIKeyNLZQKVZJWJMMNB-CPVRHNIFSA-N
XLogP4.38
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol?
The IUPAC name of (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol (CID 68833129) is (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol.
What is the SMILES notation for (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol?
The canonical SMILES for (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol is COC1(OC)CCC2=C3C(CC[C@@]2(O)C1)C1C=C[C@H](O)[C@@]1(C)C[C@@H]3c1ccc(C2OCCO2)cc1.
What is the InChIKey of (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol?
The InChIKey is NLZQKVZJWJMMNB-CPVRHNIFSA-N. The full InChI is InChI=1S/C29H38O6/c1-27-16-21(18-4-6-19(7-5-18)26-34-14-15-35-26)25-20(22(27)8-9-24(27)30)10-12-28(31)17-29(32-2,33-3)13-11-23(25)28/h4-9,20-22,24,26,30-31H,10-17H2,1-3H3/t20?,21-,22?,24+,27+,28-/m1/s1.
What are the key properties of (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol?
(5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol has a molecular weight of 482.62 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol is sourced from PubChem (CID 68833129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).