2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide

C39H70IN3O3 — CID 142171013

About 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide

2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide (PubChem CID 142171013) has the molecular formula C39H70IN3O3 and a molecular weight of 755.91 g/mol. Its IUPAC name is 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide.

Molecular Properties

• Compound Name: 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide
• PubChem CID: 142171013
• Molecular Formula: C39H70IN3O3
• Molecular Weight: 755.91 g/mol
• Exact Mass: 755.45
• IUPAC Name: 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide
• SMILES: CC(C)CCCC(C(=O)NCCCNCCCCNCCCI)C1=CC[C@@]2(C)C1CC(O)C1C3(C)CC[C@H](O)C(C)C3CC[C@]12C
• InChI: InChI=1S/C39H70IN3O3/c1-27(2)12-9-13-30(36(46)43-25-11-24-42-22-8-7-21-41-23-10-20-40)29-14-18-38(5)32(29)26-34(45)35-37(4)17-16-33(44)28(3)31(37)15-19-39(35,38)6/h14,27-28,30-35,41-42,44-45H,7-13,15-26H2,1-6H3,(H,43,46)/t28?,30?,31?,32?,33-,34?,35?,37?,38-,39+/m0/s1
• InChIKey: FYHCXRBXMOPFPQ-UZZHMEFHSA-N
• XLogP: 7.27
• TPSA: 93.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.91
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide?

The IUPAC name of 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide (CID 142171013) is 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide.

What is the SMILES notation for 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide?

The canonical SMILES for 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide is CC(C)CCCC(C(=O)NCCCNCCCCNCCCI)C1=CC[C@@]2(C)C1CC(O)C1C3(C)CC[C@H](O)C(C)C3CC[C@]12C.

What is the InChIKey of 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide?

The InChIKey is FYHCXRBXMOPFPQ-UZZHMEFHSA-N. The full InChI is InChI=1S/C39H70IN3O3/c1-27(2)12-9-13-30(36(46)43-25-11-24-42-22-8-7-21-41-23-10-20-40)29-14-18-38(5)32(29)26-34(45)35-37(4)17-16-33(44)28(3)31(37)15-19-39(35,38)6/h14,27-28,30-35,41-42,44-45H,7-13,15-26H2,1-6H3,(H,43,46)/t28?,30?,31?,32?,33-,34?,35?,37?,38-,39+/m0/s1.

What are the key properties of 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide?

2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide has a molecular weight of 755.91 g/mol, XLogP of 7.27, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,8R,14S)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-[3-[4-(3-iodopropylamino)butylamino]propyl]-6-methylheptanamide is sourced from PubChem (CID 142171013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).