2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C49H78N5O10-3 — CID 58232837

IUPAC2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C(=O)NCCCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CC[C@@H]1C
InChIInChI=1S/C49H81N5O10/c1-32-12-17-49(19-18-47(6)34(42(49)33(32)2)10-11-37-46(5)15-14-38(55)45(3,4)36(46)13-16-48(37,47)7)44(64)50-20-8-9-35(43(62)63)54-27-25-52(30-40(58)59)23-21-51(29-39(56)57)22-24-53(26-28-54)31-41(60)61/h10,32-33,35-38,42,55H,8-9,11-31H2,1-7H3,(H,50,64)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-3/t32-,33-,35?,36?,37?,38-,42-,46-,47-,48+,49-/m0/s1
InChIKeyGOVAMWGUSKRPHP-VLTNAUFYSA-K
MW897.19 g/mol
LogP0.83
Rot. Bonds13

About 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58232837) has the molecular formula C49H78N5O10-3 and a molecular weight of 897.19 g/mol. Its IUPAC name is 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID58232837
Molecular FormulaC49H78N5O10-3
Molecular Weight897.19 g/mol
Exact Mass896.58
IUPAC Name2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C(=O)NCCCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CC[C@@H]1C
InChIInChI=1S/C49H81N5O10/c1-32-12-17-49(19-18-47(6)34(42(49)33(32)2)10-11-37-46(5)15-14-38(55)45(3,4)36(46)13-16-48(37,47)7)44(64)50-20-8-9-35(43(62)63)54-27-25-52(30-40(58)59)23-21-51(29-39(56)57)22-24-53(26-28-54)31-41(60)61/h10,32-33,35-38,42,55H,8-9,11-31H2,1-7H3,(H,50,64)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-3/t32-,33-,35?,36?,37?,38-,42-,46-,47-,48+,49-/m0/s1
InChIKeyGOVAMWGUSKRPHP-VLTNAUFYSA-K
XLogP0.83
TPSA219.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.19
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 6604209
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948470
(4aR,6aS,6aS,6bS,8aR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948466
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145154304
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
CID 155533572
(2S)-6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]-2-aminohexanoic acid
CID 86574227
(2-amino-2-oxoethyl) (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 167310054
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
CID 155538099
propan-2-yl (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 45257229
2-aminoethyl (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 167310052
[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 132527538
2-hydroxyethyl (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 67332942

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58232837) is 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C(=O)NCCCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CC[C@@H]1C.
What is the InChIKey of 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is GOVAMWGUSKRPHP-VLTNAUFYSA-K. The full InChI is InChI=1S/C49H81N5O10/c1-32-12-17-49(19-18-47(6)34(42(49)33(32)2)10-11-37-46(5)15-14-38(55)45(3,4)36(46)13-16-48(37,47)7)44(64)50-20-8-9-35(43(62)63)54-27-25-52(30-40(58)59)23-21-51(29-39(56)57)22-24-53(26-28-54)31-41(60)61/h10,32-33,35-38,42,55H,8-9,11-31H2,1-7H3,(H,50,64)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-3/t32-,33-,35?,36?,37?,38-,42-,46-,47-,48+,49-/m0/s1.
What are the key properties of 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 897.19 g/mol, XLogP of 0.83, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58232837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).