N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine

C52H78NO2P — CID 18655352

About N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine

N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine (PubChem CID 18655352) has the molecular formula C52H78NO2P and a molecular weight of 780.17 g/mol. Its IUPAC name is N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine.

Molecular Properties

• Compound Name: N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine
• PubChem CID: 18655352
• Molecular Formula: C52H78NO2P
• Molecular Weight: 780.17 g/mol
• Exact Mass: 779.58
• IUPAC Name: N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine
• SMILES: CCCC1c2c(C(C)(C)C)ccc(c2C(C)(C)C)OP(NC[C@@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)Oc2ccc(C(C)(C)C)c1c2C(C)(C)C
• InChI: InChI=1S/C52H78NO2P/c1-18-20-36-43-38(47(4,5)6)24-26-40(45(43)49(10,11)12)54-56(55-41-27-25-39(48(7,8)9)44(36)46(41)50(13,14)15)53-32-51(16)29-19-30-52(17)37-23-21-34(33(2)3)31-35(37)22-28-42(51)52/h21,23-27,31,33,36,42,53H,18-20,22,28-30,32H2,1-17H3/t36?,42-,51+,52+,56?/m0/s1
• InChIKey: REAQNBYOJDYVOD-BYMVGEGTSA-N
• XLogP: 15.23
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.17
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine?

The IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine (CID 18655352) is N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine.

What is the SMILES notation for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine?

The canonical SMILES for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine is CCCC1c2c(C(C)(C)C)ccc(c2C(C)(C)C)OP(NC[C@@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)Oc2ccc(C(C)(C)C)c1c2C(C)(C)C.

What is the InChIKey of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine?

The InChIKey is REAQNBYOJDYVOD-BYMVGEGTSA-N. The full InChI is InChI=1S/C52H78NO2P/c1-18-20-36-43-38(47(4,5)6)24-26-40(45(43)49(10,11)12)54-56(55-41-27-25-39(48(7,8)9)44(36)46(41)50(13,14)15)53-32-51(16)29-19-30-52(17)37-23-21-34(33(2)3)31-35(37)22-28-42(51)52/h21,23-27,31,33,36,42,53H,18-20,22,28-30,32H2,1-17H3/t36?,42-,51+,52+,56?/m0/s1.

What are the key properties of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine?

N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine has a molecular weight of 780.17 g/mol, XLogP of 15.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4,14,15,16-tetratert-butyl-2-propyl-8,10-dioxa-9-phosphatricyclo[9.3.1.13,7]hexadeca-1(14),3,5,7(16),11(15),12-hexaen-9-amine is sourced from PubChem (CID 18655352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).