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

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

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 153286097) has the molecular formula C34H43F2NO6 and a molecular weight of 599.72 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name	(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID	153286097
Molecular Formula	C34H43F2NO6
Molecular Weight	599.72 g/mol
Exact Mass	599.31
IUPAC Name	(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES	CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(C)C)cc2)O1
InChI	InChI=1S/C34H43F2NO6/c1-6-7-30-42-29-16-23-24-15-26(35)25-14-21(38)12-13-31(25,4)33(24,36)27(39)17-32(23,5)34(29,43-30)28(40)18-41-22-10-8-20(9-11-22)37-19(2)3/h8-14,19,23-24,26-27,29-30,37,39H,6-7,15-18H2,1-5H3/t23-,24-,26-,27-,29+,30+,31-,32-,33-,34+/m0/s1
InChIKey	JXRPGZASOJELLS-APTODLHGSA-N
XLogP	5.66
TPSA	94.09 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 153286097) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

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

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(C)C)cc2)O1.

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

The InChIKey is JXRPGZASOJELLS-APTODLHGSA-N. The full InChI is InChI=1S/C34H43F2NO6/c1-6-7-30-42-29-16-23-24-15-26(35)25-14-21(38)12-13-31(25,4)33(24,36)27(39)17-32(23,5)34(29,43-30)28(40)18-41-22-10-8-20(9-11-22)37-19(2)3/h8-14,19,23-24,26-27,29-30,37,39H,6-7,15-18H2,1-5H3/t23-,24-,26-,27-,29+,30+,31-,32-,33-,34+/m0/s1.

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

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 599.72 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-[2-[4-(propan-2-ylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 153286097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).