(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C37H46O3 — CID 11307221

About (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 11307221) has the molecular formula C37H46O3 and a molecular weight of 538.77 g/mol. Its IUPAC name is (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 11307221
• Molecular Formula: C37H46O3
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.34
• IUPAC Name: (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: CC(C)OCC[C@H]1C[C@]2(C)C(OCc3ccccc3)CC[C@H]2[C@@H]2CCc3cc(OCc4ccccc4)ccc3[C@@H]12
• InChI: InChI=1S/C37H46O3/c1-26(2)38-21-20-30-23-37(3)34(18-19-35(37)40-25-28-12-8-5-9-13-28)33-16-14-29-22-31(15-17-32(29)36(30)33)39-24-27-10-6-4-7-11-27/h4-13,15,17,22,26,30,33-36H,14,16,18-21,23-25H2,1-3H3/t30-,33-,34-,35?,36+,37-/m0/s1
• InChIKey: MMBFDBVZLOUCHN-DDPVZDTGSA-N
• XLogP: 8.75
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 11307221) is (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CC(C)OCC[C@H]1C[C@]2(C)C(OCc3ccccc3)CC[C@H]2[C@@H]2CCc3cc(OCc4ccccc4)ccc3[C@@H]12.

What is the InChIKey of (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is MMBFDBVZLOUCHN-DDPVZDTGSA-N. The full InChI is InChI=1S/C37H46O3/c1-26(2)38-21-20-30-23-37(3)34(18-19-35(37)40-25-28-12-8-5-9-13-28)33-16-14-29-22-31(15-17-32(29)36(30)33)39-24-27-10-6-4-7-11-27/h4-13,15,17,22,26,30,33-36H,14,16,18-21,23-25H2,1-3H3/t30-,33-,34-,35?,36+,37-/m0/s1.

What are the key properties of (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 538.77 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 11307221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).