(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol

C24H46O4Si — CID 45280038

IUPAC(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol
SMILESC[C@H]1C[C@@H](O)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@](C)(CO)C[C@H](O)C[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C24H46O4Si/c1-15-9-18-17(19(27)10-15)11-20(28-29(7,8)22(2,3)4)21-23(5,14-25)12-16(26)13-24(18,21)6/h15-21,25-27H,9-14H2,1-8H3/t15-,16+,17+,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyDVPJVCBNVYOUHP-DULNGNAOSA-N
MW426.71 g/mol
LogP4.58
Rot. Bonds3

About (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol

(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol (PubChem CID 45280038) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol.

Molecular Properties

Compound Name(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol
PubChem CID45280038
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol
SMILESC[C@H]1C[C@@H](O)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@](C)(CO)C[C@H](O)C[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C24H46O4Si/c1-15-9-18-17(19(27)10-15)11-20(28-29(7,8)22(2,3)4)21-23(5,14-25)12-16(26)13-24(18,21)6/h15-21,25-27H,9-14H2,1-8H3/t15-,16+,17+,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyDVPJVCBNVYOUHP-DULNGNAOSA-N
XLogP4.58
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.71
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol?
The IUPAC name of (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol (CID 45280038) is (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol.
What is the SMILES notation for (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol?
The canonical SMILES for (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol is C[C@H]1C[C@@H](O)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@](C)(CO)C[C@H](O)C[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol?
The InChIKey is DVPJVCBNVYOUHP-DULNGNAOSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-15-9-18-17(19(27)10-15)11-20(28-29(7,8)22(2,3)4)21-23(5,14-25)12-16(26)13-24(18,21)6/h15-21,25-27H,9-14H2,1-8H3/t15-,16+,17+,18-,19-,20+,21-,23+,24+/m1/s1.
What are the key properties of (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol?
(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol has a molecular weight of 426.71 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol is sourced from PubChem (CID 45280038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).