[[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea

C29H35N3O3S — CID 126612538

About [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea

[[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea (PubChem CID 126612538) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea.

Molecular Properties

• Compound Name: [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea
• PubChem CID: 126612538
• Molecular Formula: C29H35N3O3S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.24
• IUPAC Name: [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea
• SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(NNC(N)=S)CCC4=C3C(c3ccc4c(c3)OCO4)C[C@@]21C
• InChI: InChI=1S/C29H35N3O3S/c1-3-11-29(33)12-10-23-21-7-4-17-13-19(31-32-27(30)36)6-8-20(17)26(21)22(15-28(23,29)2)18-5-9-24-25(14-18)35-16-34-24/h5,9,13-14,19,21-23,31,33H,4,6-8,10,12,15-16H2,1-2H3,(H3,30,32,36)/t19?,21-,22?,23-,28-,29-/m0/s1
• InChIKey: HLUFEKHZAYEWCR-XZCHGKHCSA-N
• XLogP: 4.21
• TPSA: 88.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea?

The IUPAC name of [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea (CID 126612538) is [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea.

What is the SMILES notation for [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea?

The canonical SMILES for [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(NNC(N)=S)CCC4=C3C(c3ccc4c(c3)OCO4)C[C@@]21C.

What is the InChIKey of [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea?

The InChIKey is HLUFEKHZAYEWCR-XZCHGKHCSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-3-11-29(33)12-10-23-21-7-4-17-13-19(31-32-27(30)36)6-8-20(17)26(21)22(15-28(23,29)2)18-5-9-24-25(14-18)35-16-34-24/h5,9,13-14,19,21-23,31,33H,4,6-8,10,12,15-16H2,1-2H3,(H3,30,32,36)/t19?,21-,22?,23-,28-,29-/m0/s1.

What are the key properties of [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea?

[[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea has a molecular weight of 505.68 g/mol, XLogP of 4.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[(8S,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]thiourea is sourced from PubChem (CID 126612538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).