(4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one

C34H60O7Si — CID 16732035

IUPAC(4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one
SMILESCOCO[C@H]1C=C(C)C[C@@H]2[C@@H]1C[C@@H](OCOC)[C@@H]1C(CCO[Si](C(C)C)(C(C)C)C(C)C)=C(CCCO)C(=O)C[C@@]21C
InChIInChI=1S/C34H60O7Si/c1-22(2)42(23(3)4,24(5)6)41-15-13-27-26(12-11-14-35)30(36)19-34(8)29-16-25(7)17-31(39-20-37-9)28(29)18-32(33(27)34)40-21-38-10/h17,22-24,28-29,31-33,35H,11-16,18-21H2,1-10H3/t28-,29+,31-,32+,33-,34-/m0/s1
InChIKeyFMMTXMCYMPQVNF-XOFKTFCOSA-N
MW608.93 g/mol
LogP7.20
Rot. Bonds16

About (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one

(4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one (PubChem CID 16732035) has the molecular formula C34H60O7Si and a molecular weight of 608.93 g/mol. Its IUPAC name is (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one
PubChem CID16732035
Molecular FormulaC34H60O7Si
Molecular Weight608.93 g/mol
Exact Mass608.41
IUPAC Name(4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one
SMILESCOCO[C@H]1C=C(C)C[C@@H]2[C@@H]1C[C@@H](OCOC)[C@@H]1C(CCO[Si](C(C)C)(C(C)C)C(C)C)=C(CCCO)C(=O)C[C@@]21C
InChIInChI=1S/C34H60O7Si/c1-22(2)42(23(3)4,24(5)6)41-15-13-27-26(12-11-14-35)30(36)19-34(8)29-16-25(7)17-31(39-20-37-9)28(29)18-32(33(27)34)40-21-38-10/h17,22-24,28-29,31-33,35H,11-16,18-21H2,1-10H3/t28-,29+,31-,32+,33-,34-/m0/s1
InChIKeyFMMTXMCYMPQVNF-XOFKTFCOSA-N
XLogP7.20
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.93
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one 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 (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one?
The IUPAC name of (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one (CID 16732035) is (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one.
What is the SMILES notation for (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one?
The canonical SMILES for (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one is COCO[C@H]1C=C(C)C[C@@H]2[C@@H]1C[C@@H](OCOC)[C@@H]1C(CCO[Si](C(C)C)(C(C)C)C(C)C)=C(CCCO)C(=O)C[C@@]21C.
What is the InChIKey of (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one?
The InChIKey is FMMTXMCYMPQVNF-XOFKTFCOSA-N. The full InChI is InChI=1S/C34H60O7Si/c1-22(2)42(23(3)4,24(5)6)41-15-13-27-26(12-11-14-35)30(36)19-34(8)29-16-25(7)17-31(39-20-37-9)28(29)18-32(33(27)34)40-21-38-10/h17,22-24,28-29,31-33,35H,11-16,18-21H2,1-10H3/t28-,29+,31-,32+,33-,34-/m0/s1.
What are the key properties of (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one?
(4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one has a molecular weight of 608.93 g/mol, XLogP of 7.20, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one is sourced from PubChem (CID 16732035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).