(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane

C38H45F2NO6S — CID 167556071

About (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane

(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane (PubChem CID 167556071) has the molecular formula C38H45F2NO6S and a molecular weight of 681.84 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane.

Molecular Properties

• Compound Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
• PubChem CID: 167556071
• Molecular Formula: C38H45F2NO6S
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.29
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
• SMILES: C.CC(C)Nc1ccc(Sc2ccc([C@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1
• InChI: InChI=1S/C37H41F2NO6S.CH4/c1-20(2)40-22-7-11-25(12-8-22)47-24-9-5-21(6-10-24)33-45-32-17-26-27-16-29(38)28-15-23(42)13-14-34(28,3)36(27,39)30(43)18-35(26,4)37(32,46-33)31(44)19-41;/h5-15,20,26-27,29-30,32-33,40-41,43H,16-19H2,1-4H3;1H4/t26-,27-,29-,30-,32+,33-,34-,35-,36-,37+;/m0./s1
• InChIKey: DALBHRCMMXTRGB-ZMUBHNSXSA-N
• XLogP: 6.94
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane?

The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane (CID 167556071) is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane.

What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane?

The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane is C.CC(C)Nc1ccc(Sc2ccc([C@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane?

The InChIKey is DALBHRCMMXTRGB-ZMUBHNSXSA-N. The full InChI is InChI=1S/C37H41F2NO6S.CH4/c1-20(2)40-22-7-11-25(12-8-22)47-24-9-5-21(6-10-24)33-45-32-17-26-27-16-29(38)28-15-23(42)13-14-34(28,3)36(27,39)30(43)18-35(26,4)37(32,46-33)31(44)19-41;/h5-15,20,26-27,29-30,32-33,40-41,43H,16-19H2,1-4H3;1H4/t26-,27-,29-,30-,32+,33-,34-,35-,36-,37+;/m0./s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane?

(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane has a molecular weight of 681.84 g/mol, XLogP of 6.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[4-(propan-2-ylamino)phenyl]sulfanylphenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane is sourced from PubChem (CID 167556071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).