(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C46H70O8S — CID 18601513

About (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 18601513) has the molecular formula C46H70O8S and a molecular weight of 783.12 g/mol. Its IUPAC name is (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 18601513
• Molecular Formula: C46H70O8S
• Molecular Weight: 783.12 g/mol
• Exact Mass: 782.48
• IUPAC Name: (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](C(C(O)[C@H]1OC(C)(C)OC1(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C46H70O8S/c1-29(40(55(49,50)31-15-9-8-10-16-31)39(47)41-42(2,3)54-43(4,5)53-41)33-21-22-34-32-20-19-30-27-46(48,38-18-12-14-26-52-38)28-36(37-17-11-13-25-51-37)45(30,7)35(32)23-24-44(33,34)6/h8-10,15-16,19,29,32-41,47-48H,11-14,17-18,20-28H2,1-7H3/t29-,32-,33+,34-,35-,36+,37?,38?,39?,40?,41+,44+,45-,46-/m0/s1
• InChIKey: ZLQAJYCWMCBAIF-RNMGMHGLSA-N
• XLogP: 8.43
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.12
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 18601513) is (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](C(C(O)[C@H]1OC(C)(C)OC1(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is ZLQAJYCWMCBAIF-RNMGMHGLSA-N. The full InChI is InChI=1S/C46H70O8S/c1-29(40(55(49,50)31-15-9-8-10-16-31)39(47)41-42(2,3)54-43(4,5)53-41)33-21-22-34-32-20-19-30-27-46(48,38-18-12-14-26-52-38)28-36(37-17-11-13-25-51-37)45(30,7)35(32)23-24-44(33,34)6/h8-10,15-16,19,29,32-41,47-48H,11-14,17-18,20-28H2,1-7H3/t29-,32-,33+,34-,35-,36+,37?,38?,39?,40?,41+,44+,45-,46-/m0/s1.

What are the key properties of (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 783.12 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-hydroxy-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 18601513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).