(8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C43H57N7O3S — CID 155308030

About (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 155308030) has the molecular formula C43H57N7O3S and a molecular weight of 752.04 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 155308030
• Molecular Formula: C43H57N7O3S
• Molecular Weight: 752.04 g/mol
• Exact Mass: 751.42
• IUPAC Name: (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: [H]N=S(C)(=O)C1(c2cc(N3CCN(CCCCCO[C@H]4CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
• InChI: InChI=1S/C43H57N7O3S/c1-28-27-49(21-5-4-6-24-53-38-12-11-36-33-9-7-29-25-30(51)8-10-31(29)32(33)13-16-42(36,38)2)22-23-50(28)39-26-37(43(17-18-43)54(3,44)52)47-41(48-39)35-15-20-46-40-34(35)14-19-45-40/h8,10,14-15,19-20,25-26,28,32-33,36,38,44,51H,4-7,9,11-13,16-18,21-24,27H2,1-3H3,(H,45,46)/t28-,32-,33-,36+,38+,42+,54?/m1/s1
• InChIKey: MPAUCVRJRROVEZ-DQDUQDDRSA-N
• XLogP: 8.01
• TPSA: 131.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.04
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 155308030) is (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is [H]N=S(C)(=O)C1(c2cc(N3CCN(CCCCCO[C@H]4CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.

What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is MPAUCVRJRROVEZ-DQDUQDDRSA-N. The full InChI is InChI=1S/C43H57N7O3S/c1-28-27-49(21-5-4-6-24-53-38-12-11-36-33-9-7-29-25-30(51)8-10-31(29)32(33)13-16-42(36,38)2)22-23-50(28)39-26-37(43(17-18-43)54(3,44)52)47-41(48-39)35-15-20-46-40-34(35)14-19-45-40/h8,10,14-15,19-20,25-26,28,32-33,36,38,44,51H,4-7,9,11-13,16-18,21-24,27H2,1-3H3,(H,45,46)/t28-,32-,33-,36+,38+,42+,54?/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

(8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 752.04 g/mol, XLogP of 8.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-13-methyl-17-[5-[(3R)-3-methyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperazin-1-yl]pentoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155308030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).